Strain-induced quantum topological phase transitions in Na3Bi

TL;DR

This paper investigates how different types of strain can induce topological phase transitions in Na3Bi, transforming its electronic structure between Dirac semimetal, topological insulator, and parabolic semimetal phases using first-principles calculations and models.

Contribution

It demonstrates strain-induced topological phase transitions in Na3Bi and constructs k·p models to understand these quantum phenomena, providing insights into strain engineering of topological materials.

Findings

Uniaxial strain can turn Na3Bi into a topological insulator.

Hydrostatic pressure creates a new thermodynamically stable phase with a parabolic semimetal.

Shear strains can induce a topological insulator phase from a parabolic semimetal.

Abstract

Strain can be used as an effective tool to tune the crystal structure of materials and hence to modify their electronic structures, including topological properties. Here, taking Na3Bi as a paradigmatic example, we demonstrated with first-principles calculations and k$\cdot$p models that the topological phase transitions can be induced by various types of strains. For instance, the Dirac semimetal phase of ambient Na3Bi can be tuned into a topological insulator (TI) phase by uniaxial strain along the h100i axis. Hydrostatic pressure can let the ambient structure transfer into a new thermodynamically stable phase with Fm-3m symmetry, coming with a perfect parabolic semimetal having a single contact point between the conduction and valence bands, exactly at $\Gamma$ point on the Fermi level like $\alpha$-Sn. Furthermore, uniaxial strain in the <100> direction can tune the new parabolic semimetal phase into a Dirac semimetal, while shear strains in both the <100> and <111> directions can take the new parabolic semimetal phase into a TI. k$\cdot$p models are constructed to gain more insights into these quantum topological phase transitions. At last, we calculated surface states of Fm-3m Na3Bi without and with strains to verify these topological transitions.